Electronically non-adiabatic processes are essential parts of photochemical process, collisions of excited species, electron transfer processes, and quantum information processing. Various non-adiabatic dynamics metho...Electronically non-adiabatic processes are essential parts of photochemical process, collisions of excited species, electron transfer processes, and quantum information processing. Various non-adiabatic dynamics methods and their numerical implementation have been developed in the last decades. This review summarizes the most significant development of mixed quantum-classical methods and their applications which mainly include the Liouville equa- tion, Ehrenfest mean-field, trajectory surface hopping, and multiple spawning methods. The recently developed quantum trajectory mean-field method that accounts for the decoherence corrections in a parameter-free fashion is discussed in more detail.展开更多
The electronic structures and optical properties of oligothiophene substituted spirofluorenes are investigated theoretically with semi-empirical quantum chemical calculations. A theoretical investigation of the intera...The electronic structures and optical properties of oligothiophene substituted spirofluorenes are investigated theoretically with semi-empirical quantum chemical calculations. A theoretical investigation of the interaction between two perpendicular π-systems of various oligothiophene substituted spirofluorenes is conducted. The results demonstrate that the interaction be- tween two perpendicular branches is reduced by oligothiophene substitutions. Photoexcitation induced relaxation is mainly located on one of the equivalent branches or the branch with longer conjugation length. In addition to these benefits brought by 9,9-spirobifluorene center, the specific oligothiophene moieties linked to the spirt center also have properties of significant merit, such as the ability to tune energy levels and emission colors by controlling the conjugation length.展开更多
基金supported by the National Key R&D Program of China(No.2017YFB0203405)the National Natural Science Foundation of China(No.21421003)
文摘Electronically non-adiabatic processes are essential parts of photochemical process, collisions of excited species, electron transfer processes, and quantum information processing. Various non-adiabatic dynamics methods and their numerical implementation have been developed in the last decades. This review summarizes the most significant development of mixed quantum-classical methods and their applications which mainly include the Liouville equa- tion, Ehrenfest mean-field, trajectory surface hopping, and multiple spawning methods. The recently developed quantum trajectory mean-field method that accounts for the decoherence corrections in a parameter-free fashion is discussed in more detail.
基金financially supported by the National Basic Research Program of China (Grant No. 2009CB930601)the National Natural Science Foundation of China (Grant Nos. 20804020, 60976019, 50903028 and 20974046)+2 种基金the Program for New Century Excellent Talents in University (Grant No. NCET-07-0446)the Scientific and Technological Innovation Teams of Colleges and Universities in Jiangsu Province (Grant No. TJ207035)the Scientific Research Foundation of Nanjing University of Posts and Telecommunications (Grant No. NY210017)
文摘The electronic structures and optical properties of oligothiophene substituted spirofluorenes are investigated theoretically with semi-empirical quantum chemical calculations. A theoretical investigation of the interaction between two perpendicular π-systems of various oligothiophene substituted spirofluorenes is conducted. The results demonstrate that the interaction be- tween two perpendicular branches is reduced by oligothiophene substitutions. Photoexcitation induced relaxation is mainly located on one of the equivalent branches or the branch with longer conjugation length. In addition to these benefits brought by 9,9-spirobifluorene center, the specific oligothiophene moieties linked to the spirt center also have properties of significant merit, such as the ability to tune energy levels and emission colors by controlling the conjugation length.
